BioLiP

PDB

BioLiP

PDB CCD ID:

J0O

Number of entries in BioLiP:

Chemical formula:

C20 H22 N6 O3 S

InChI:

InChI=1S/C20H22N6O3S/c1-24-17(14(12-21-24)19(28)25-5-2-6-25)18(27)22-13-3-4-16-15(11-13)23-20(30-16)26-7-9-29-10-8-26/h3-4,11-12H,2,5-10H2,1H3,(H,22,27)

InChIKey:

KINFQXODKGZLHD-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3ccc4c(c3)nc(s4)N5CCOCC5
CACTVS 3.385	Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccc4sc(nc4c3)N5CCOCC5
ACDLabs 12.01	O=C(N1CCC1)c1cnn(C)c1C(=O)Nc1cc2nc(sc2cc1)N1CCOCC1

Name:

4-(azetidine-1-carbonyl)-1-methyl-N-[2-(morpholin-4-yl)-1,3-benzothiazol-5-yl]-1H-pyrazole-5-carboxamide

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).